[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C28H35FN8O2 — CID 122336996

About [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336996) has the molecular formula C28H35FN8O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 122336996
• Molecular Formula: C28H35FN8O2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.29
• IUPAC Name: [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C28H35FN8O2/c1-33-25(19-24(32-33)21-4-6-22(29)7-5-21)28(38)37-16-14-36(15-17-37)27-9-8-26(30-31-27)35-12-10-34(11-13-35)20-23-3-2-18-39-23/h4-9,19,23H,2-3,10-18,20H2,1H3
• InChIKey: KJXWJLSDITYSRG-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 82.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336996) is [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is KJXWJLSDITYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O2/c1-33-25(19-24(32-33)21-4-6-22(29)7-5-21)28(38)37-16-14-36(15-17-37)27-9-8-26(30-31-27)35-12-10-34(11-13-35)20-23-3-2-18-39-23/h4-9,19,23H,2-3,10-18,20H2,1H3.

What are the key properties of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 534.64 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).